5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid

C83H113Br2ClN18O8P2S — CID 167585380

IUPAC5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
SMILESCCCCO.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc(-c4ccc(C)nn4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Cc1ccc(-c2ccc(Nc3nc(Cl)ncc3Br)c(P(C)(C)=O)c2)nn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H47BrN9O2P.C19H32N4O.C17H16BrClN5OP.C7H8O3S.C4H10O/c1-7-25-20-31(33(48-4)22-32(25)46-14-12-27(13-15-46)45-18-16-44(3)17-19-45)40-36-38-23-28(37)35(41-36)39-30-11-9-26(21-34(30)49(5,6)47)29-10-8-24(2)42-43-29;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-10-4-6-13(24-23-10)11-5-7-14(15(8-11)26(2,3)25)21-16-12(18)9-20-17(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h8-11,20-23,27H,7,12-19H2,1-6H3,(H2,38,39,40,41);13-14,16H,4-12,20H2,1-3H3;4-9H,1-3H3,(H,20,21,22);2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3
InChIKeyKHMQXHZZQJLUJC-UHFFFAOYSA-N
MW1780.21 g/mol
LogP15.25
Rot. Bonds21

About 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid

5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid (PubChem CID 167585380) has the molecular formula C83H113Br2ClN18O8P2S and a molecular weight of 1780.21 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
PubChem CID167585380
Molecular FormulaC83H113Br2ClN18O8P2S
Molecular Weight1780.21 g/mol
Exact Mass1776.62
IUPAC Name5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
SMILESCCCCO.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc(-c4ccc(C)nn4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Cc1ccc(-c2ccc(Nc3nc(Cl)ncc3Br)c(P(C)(C)=O)c2)nn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H47BrN9O2P.C19H32N4O.C17H16BrClN5OP.C7H8O3S.C4H10O/c1-7-25-20-31(33(48-4)22-32(25)46-14-12-27(13-15-46)45-18-16-44(3)17-19-45)40-36-38-23-28(37)35(41-36)39-30-11-9-26(21-34(30)49(5,6)47)29-10-8-24(2)42-43-29;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-10-4-6-13(24-23-10)11-5-7-14(15(8-11)26(2,3)25)21-16-12(18)9-20-17(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h8-11,20-23,27H,7,12-19H2,1-6H3,(H2,38,39,40,41);13-14,16H,4-12,20H2,1-3H3;4-9H,1-3H3,(H,20,21,22);2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3
InChIKeyKHMQXHZZQJLUJC-UHFFFAOYSA-N
XLogP15.25
TPSA311.87 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.21
LogP ≤ 515.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,2-thiazol-4-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,2-thiazol-4-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
CID 167683220
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,5-dimethylpyrazol-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,5-dimethylpyrazol-3-yl)phenyl]-2-N-[5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
CID 167615981
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid
CID 167690824
CID 167661573
CID 167661573
5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166504334
5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
CID 166504252
5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167682792
4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
CID 156725993
5-bromo-4-N-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155239960
5-bromo-2-chloro-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)pyrimidin-4-amine;5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 167600944
4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 167603241
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240373

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid?
The IUPAC name of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid (CID 167585380) is 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid is CCCCO.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc(Nc2ncc(Br)c(Nc3ccc(-c4ccc(C)nn4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Cc1ccc(-c2ccc(Nc3nc(Cl)ncc3Br)c(P(C)(C)=O)c2)nn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid?
The InChIKey is KHMQXHZZQJLUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BrN9O2P.C19H32N4O.C17H16BrClN5OP.C7H8O3S.C4H10O/c1-7-25-20-31(33(48-4)22-32(25)46-14-12-27(13-15-46)45-18-16-44(3)17-19-45)40-36-38-23-28(37)35(41-36)39-30-11-9-26(21-34(30)49(5,6)47)29-10-8-24(2)42-43-29;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-10-4-6-13(24-23-10)11-5-7-14(15(8-11)26(2,3)25)21-16-12(18)9-20-17(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h8-11,20-23,27H,7,12-19H2,1-6H3,(H2,38,39,40,41);13-14,16H,4-12,20H2,1-3H3;4-9H,1-3H3,(H,20,21,22);2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid?
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid has a molecular weight of 1780.21 g/mol, XLogP of 15.25, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167585380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).